MMsINC Database Search


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MMsINC code: MMs01358594

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H17NO3S/c1-12(14-6-4-3-5-7-14)17-21(19,20)16-10-8-15(9-11-16)13(2)18/h3-12,17H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.031 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.63024	SlogP: 3.0242	Reactive groups: 0

Topological Properties
Globularity: 0.0773314	Sterimol/B1: 2.34777	Sterimol/B2: 3.27991	Sterimol/B3: 5.53179
Sterimol/B4: 5.54333	Sterimol/L: 16.3801

Surface and Volume Properties
Accessible surface: 526.093	Positive charged surface: 262.798	Negative charged surface: 263.295	Volume: 283.125
Hydrophobic surface: 394.753	Hydrophilic surface: 131.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.